Example: Single point for multiple xyz files: Bakerset

Download BakersetSP.run

#! /bin/sh

# In this example you will find how to use adfprep to run a particular job (a
# single point calculation in this case) for all molecules in the Baker set. The
# molecules are simply xyz files and contain no ADF specific information.
# adfreport is used to collect the resulting bonding energies.

rm -f runset
for f in $ADFHOME/examples/adf/BakersetSP/Bakerset/*.xyz
    "$ADFBIN/adfprep" -t SP -i 2.5 -b DZ -c Large -m "$f" -j `basename $f .xyz`>> runset

chmod +x runset

echo Results
ls -t -1 *.t21 | while read f
    "$ADFBIN/adfreport" "$f" BondingEnergy
echo Ready